ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate

C15H16N2O3S — CID 11483531

IUPACethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H16N2O3S/c1-4-20-14(19)12-10(2)16-15(21-3)17(13(12)18)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyTVQJVVLVSFCRIV-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.44
Rot. Bonds4

About ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate

ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate (PubChem CID 11483531) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
PubChem CID11483531
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(SC)n(-c2ccccc2)c1=O
InChIInChI=1S/C15H16N2O3S/c1-4-20-14(19)12-10(2)16-15(21-3)17(13(12)18)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3
InChIKeyTVQJVVLVSFCRIV-UHFFFAOYSA-N
XLogP2.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-ethyl-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 130236105
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboxylate
CID 2174465
6-methoxy-5-methyl-2-methylsulfanyl-3-phenylpyrimidin-4-one
CID 70242692
ethyl 2-methylsulfanyl-4-oxo-1-phenyl-1,7-naphthyridine-3-carboxylate
CID 58589568
ethyl 7-methyl-2,4-dioxo-1,5-diphenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 70822166
ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135440088
ethyl 4-hydroxy-2-oxo-1-phenyl-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 166095197
ethyl 2-methyl-3,5-dioxo-4-phenyl-1,2,4-triazine-6-carboxylate
CID 90397805
methyl 2-methylsulfanyl-4-oxo-3-phenylquinazoline-5-carboxylate
CID 23276189
ethyl 2-methyl-3-phenylimidazole-4-carboxylate
CID 134397442
CID 154709525
CID 154709525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate (CID 11483531) is ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(SC)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate?
The InChIKey is TVQJVVLVSFCRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-4-20-14(19)12-10(2)16-15(21-3)17(13(12)18)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate?
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 11483531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).